ID: ALA4577262

Max Phase: Preclinical

Molecular Formula: C39H51N7O5S

Molecular Weight: 729.95

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCN(c4ccccn4)CC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O

Standard InChI:  InChI=1S/C39H51N7O5S/c1-6-37(4)21-28(38(5)24(2)10-13-39(25(3)33(37)50)14-11-27(47)32(38)39)51-31(49)23-52-36-43-34-26(12-16-41-34)35(44-36)42-30(48)22-45-17-19-46(20-18-45)29-9-7-8-15-40-29/h6-9,12,15-16,24-25,28,32-33,50H,1,10-11,13-14,17-23H2,2-5H3,(H2,41,42,43,44,48)/t24-,25+,28-,32+,33+,37-,38+,39+/m1/s1

Standard InChI Key:  NDERXIJMNXGIQD-SINKWZLYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 729.95

Molecular Weight (Monoisotopic): 729.3672

AlogP: 5.11

#Rotatable Bonds: 9

Polar Surface Area: 153.64

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.47

CX Basic pKa: 6.05

CX LogP: 5.47

CX LogD: 5.45

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.12

Np Likeness Score: -0.07

References

1. Deng Y, Wang XZ, Huang SH, Li CH..  (2019)  Antibacterial activity evaluation of synthetic novel pleuromutilin derivatives in vitro and in experimental infection mice.,  162  [PMID:30445267] [10.1016/j.ejmech.2018.11.006]

Source

Source(1):

• Scientific Literature